NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
394384 |
1r73   |
5977 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1r73
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 69
_Stereo_assign_list.Swap_count 20
_Stereo_assign_list.Swap_percentage 29.0
_Stereo_assign_list.Deassign_count 27
_Stereo_assign_list.Deassign_percentage 39.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 79.456
_Stereo_assign_list.Total_e_high_states 219.096
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 4 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 GLU QG 20 no 65.0 78.3 0.326 0.416 0.090 13 4 no 0.247 0 0
1 6 LEU QB 6 yes 100.0 99.4 4.175 4.199 0.024 17 4 no 0.113 0 0
1 6 LEU QD 1 no 65.0 45.1 6.473 14.365 7.892 26 10 yes 3.155 69 94
1 7 ARG QB 42 no 60.0 81.0 0.055 0.068 0.013 9 0 no 0.470 0 0
1 8 ASN QB 47 no 100.0 99.9 0.941 0.942 0.001 8 0 no 0.094 0 0
1 11 ASP QB 45 yes 100.0 13.1 0.750 5.726 4.976 9 2 no 0.082 0 0
1 12 GLU QB 58 no 50.0 86.4 1.626 1.882 0.256 6 0 yes 1.805 15 20
1 13 GLU QB 10 no 100.0 99.6 2.490 2.500 0.011 15 0 no 0.096 0 0
1 13 GLU QG 36 no 85.0 83.9 0.041 0.049 0.008 10 0 no 0.365 0 0
1 14 LEU QB 30 yes 100.0 99.7 0.776 0.778 0.002 11 3 no 0.100 0 0
1 14 LEU QD 7 no 50.0 17.2 1.594 9.280 7.686 17 5 yes 2.535 34 54
1 15 LYS QG 52 no 75.0 75.9 1.442 1.900 0.458 7 0 yes 1.531 5 5
1 17 LEU QB 61 yes 95.0 86.8 0.941 1.084 0.143 6 3 yes 1.024 1 3
1 17 LEU QD 66 no 70.0 31.3 1.697 5.430 3.733 4 3 yes 1.184 1 5
1 18 LEU QB 39 yes 100.0 77.4 2.743 3.544 0.801 10 4 yes 1.171 1 1
1 18 LEU QD 26 no 70.0 68.3 5.222 7.647 2.424 12 4 yes 2.982 53 76
1 21 LYS QB 24 yes 100.0 99.6 1.781 1.789 0.008 12 2 no 0.090 0 0
1 21 LYS QG 11 yes 100.0 99.9 2.116 2.117 0.001 15 1 no 0.067 0 0
1 23 ARG QG 12 yes 100.0 84.0 4.138 4.925 0.788 15 3 no 0.093 0 0
1 24 GLN QB 34 yes 100.0 98.8 1.582 1.601 0.019 11 5 no 0.178 0 0
1 24 GLN QG 17 yes 100.0 98.6 1.661 1.684 0.023 14 5 no 0.117 0 0
1 25 LEU QB 16 no 95.0 83.3 1.015 1.219 0.204 14 4 no 0.262 0 0
1 25 LEU QD 8 no 50.0 43.8 4.694 10.713 6.019 16 3 yes 2.502 39 44
1 26 MET QB 44 no 60.0 66.2 1.513 2.286 0.773 9 2 yes 1.471 5 14
1 27 GLU QG 63 no 35.0 55.6 0.087 0.157 0.070 5 0 no 0.791 0 1
1 28 LEU QB 33 no 95.0 97.1 0.210 0.216 0.006 11 4 no 0.102 0 0
1 28 LEU QD 2 no 55.0 29.2 4.802 16.428 11.627 24 14 yes 3.338 91 125
1 29 ARG QG 29 no 100.0 98.9 2.763 2.794 0.031 11 3 no 0.258 0 0
1 30 PHE QB 37 no 100.0 99.8 3.695 3.703 0.009 10 2 no 0.108 0 0
1 31 GLN QB 14 yes 100.0 76.0 4.498 5.921 1.423 15 8 yes 1.262 1 8
1 31 GLN QG 23 no 100.0 89.5 2.603 2.910 0.307 12 2 no 0.085 0 0
1 32 LEU QB 9 no 50.0 21.2 0.419 1.975 1.556 16 5 yes 2.027 11 11
1 32 LEU QD 19 yes 85.0 69.4 5.520 7.950 2.430 13 3 yes 2.199 13 20
1 34 MET QB 57 no 100.0 96.8 0.219 0.226 0.007 6 0 no 0.088 0 0
1 34 MET QG 46 no 100.0 99.6 1.419 1.425 0.006 8 0 no 0.092 0 0
1 35 GLY QA 60 no 100.0 85.2 3.938 4.622 0.684 6 1 no 0.100 0 0
1 36 GLN QB 59 no 100.0 100.0 1.401 1.402 0.000 6 1 no 0.048 0 0
1 37 LEU QB 21 no 100.0 99.6 1.701 1.707 0.006 13 6 no 0.144 0 0
1 37 LEU QD 35 no 55.0 18.4 1.311 7.134 5.822 11 6 yes 2.720 32 40
1 42 LEU QB 55 no 45.0 32.2 0.012 0.038 0.026 7 3 no 0.000 0 0
1 42 LEU QD 32 no 55.0 4.4 0.178 4.060 3.882 11 4 yes 2.379 18 22
1 43 ILE QG 25 yes 100.0 71.7 1.358 1.892 0.535 12 4 no 0.078 0 0
1 44 LYS QG 51 no 50.0 3.2 0.002 0.069 0.067 7 0 no 0.465 0 0
1 45 LEU QB 53 no 75.0 85.9 0.447 0.520 0.074 7 1 no 0.728 0 1
1 45 LEU QD 49 no 65.0 54.6 1.371 2.510 1.139 8 1 yes 1.854 7 10
1 48 ARG QB 62 no 85.0 79.1 1.043 1.319 0.276 5 0 yes 1.191 3 5
1 48 ARG QG 65 no 50.0 82.3 0.279 0.339 0.060 4 1 yes 1.367 3 3
1 49 ASP QB 4 yes 100.0 83.8 11.874 14.178 2.303 19 3 yes 1.584 3 3
1 50 ILE QG 28 no 100.0 99.9 3.226 3.230 0.003 11 3 no 0.076 0 0
1 52 ARG QB 48 yes 90.0 57.5 3.646 6.342 2.696 8 1 yes 1.042 1 4
1 52 ARG QG 64 no 80.0 96.7 0.399 0.413 0.014 4 0 no 0.305 0 0
1 53 ILE QG 38 no 100.0 99.4 1.020 1.027 0.007 10 3 no 0.215 0 0
1 54 LYS QG 41 no 100.0 99.6 3.236 3.250 0.014 9 0 no 0.117 0 0
1 56 ILE QG 27 no 100.0 98.5 0.645 0.655 0.010 11 0 no 0.097 0 0
1 57 LEU QB 40 no 100.0 79.2 4.528 5.720 1.192 10 5 no 0.071 0 0
1 57 LEU QD 31 no 40.0 46.8 3.058 6.537 3.480 11 4 yes 2.714 22 40
1 58 ARG QB 15 yes 100.0 97.5 1.925 1.974 0.048 14 4 no 0.215 0 0
1 58 ARG QD 13 no 85.0 78.2 2.359 3.017 0.657 15 6 no 0.853 0 9
1 59 GLU QB 18 yes 95.0 89.3 2.519 2.822 0.303 13 0 yes 1.250 3 7
1 59 GLU QG 5 no 90.0 76.4 1.671 2.189 0.518 17 1 yes 1.121 2 5
1 60 ARG QB 67 yes 90.0 88.5 0.759 0.858 0.098 3 0 no 0.857 0 4
1 61 GLU QG 43 yes 95.0 89.0 0.536 0.602 0.066 9 2 no 0.483 0 0
1 62 LEU QB 54 yes 100.0 99.2 0.734 0.740 0.006 7 3 no 0.093 0 0
1 62 LEU QD 3 no 95.0 87.8 8.053 9.172 1.119 20 8 yes 2.174 5 7
1 63 GLY QA 68 no 55.0 60.7 0.041 0.067 0.026 3 1 no 0.312 0 0
1 64 ILE QG 22 no 85.0 30.8 0.069 0.225 0.156 12 0 yes 1.417 1 2
1 65 ARG QB 50 no 60.0 53.3 0.015 0.027 0.013 7 0 no 0.259 0 0
1 66 ARG QB 56 no 70.0 43.7 0.257 0.588 0.331 6 0 yes 1.421 4 6
stop_
save_
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